2-(2-methylbutylsulfonyl)propanoic acid

C8H16O4S — CID 62105863

IUPAC2-(2-methylbutylsulfonyl)propanoic acid
SMILESCCC(C)CS(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C8H16O4S/c1-4-6(2)5-13(11,12)7(3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)
InChIKeyANIDXZANOKRVJA-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.92
Rot. Bonds5

About 2-(2-methylbutylsulfonyl)propanoic acid

2-(2-methylbutylsulfonyl)propanoic acid (PubChem CID 62105863) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 2-(2-methylbutylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-(2-methylbutylsulfonyl)propanoic acid
PubChem CID62105863
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name2-(2-methylbutylsulfonyl)propanoic acid
SMILESCCC(C)CS(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C8H16O4S/c1-4-6(2)5-13(11,12)7(3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)
InChIKeyANIDXZANOKRVJA-UHFFFAOYSA-N
XLogP0.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydroxypropylsulfonyl)propanoic acid
CID 82180797
2-octadecylsulfonylpropanoic acid
CID 22623737
2-methyl-1-(2-methylbutylsulfonyl)butane
CID 57266964
2-methylbutane-1-sulfonic acid;yttrium
CID 59092791
carbonic acid;3-methylpentane
CID 173481374
3-(2-methylbutylsulfonyl)propanoic acid
CID 62105864
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid
CID 24708720
(E)-3-(2-methylbutylsulfonyl)prop-2-enoic acid
CID 106435862
2-[2-(dimethylamino)ethylsulfonyl]propanoic acid
CID 24706104
N-[4-(aminomethyl)phenyl]-2-(2-methylbutylsulfonyl)propanamide
CID 107767176
2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
CID 43117065
2-(pentan-3-ylsulfamoyl)propanoic acid
CID 61454293

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutylsulfonyl)propanoic acid?
The IUPAC name of 2-(2-methylbutylsulfonyl)propanoic acid (CID 62105863) is 2-(2-methylbutylsulfonyl)propanoic acid.
What is the SMILES notation for 2-(2-methylbutylsulfonyl)propanoic acid?
The canonical SMILES for 2-(2-methylbutylsulfonyl)propanoic acid is CCC(C)CS(=O)(=O)C(C)C(=O)O.
What is the InChIKey of 2-(2-methylbutylsulfonyl)propanoic acid?
The InChIKey is ANIDXZANOKRVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-4-6(2)5-13(11,12)7(3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10).
What are the key properties of 2-(2-methylbutylsulfonyl)propanoic acid?
2-(2-methylbutylsulfonyl)propanoic acid has a molecular weight of 208.28 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutylsulfonyl)propanoic acid is sourced from PubChem (CID 62105863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).